N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide

C29H30N4O2S — CID 18933107

IUPACN-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3sccc32)c(C)c1
InChIInChI=1S/C29H30N4O2S/c1-19-7-5-6-8-24(19)28(34)30-21-9-12-25(20(2)15-21)29(35)33-17-23-11-10-22(16-31(3)4)32(23)18-27-26(33)13-14-36-27/h5-15H,16-18H2,1-4H3,(H,30,34)
InChIKeyASTGGWMSSQYDDD-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.69
Rot. Bonds5

About N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide

N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide (PubChem CID 18933107) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
PubChem CID18933107
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3sccc32)c(C)c1
InChIInChI=1S/C29H30N4O2S/c1-19-7-5-6-8-24(19)28(34)30-21-9-12-25(20(2)15-21)29(35)33-17-23-11-10-22(16-31(3)4)32(23)18-27-26(33)13-14-36-27/h5-15H,16-18H2,1-4H3,(H,30,34)
InChIKeyASTGGWMSSQYDDD-UHFFFAOYSA-N
XLogP5.69
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-3-methylphenyl]-4-fluorobenzamide
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N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
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2-chloroethyl-[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamic acid
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N-[4-[7-chloro-5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70065419
N-[4-[7-methoxy-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 70064604
2-methyl-N-[3-methyl-4-[2-methyl-4-[(2-methylbenzoyl)amino]phenyl]phenyl]benzamide
CID 23908248
N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70062130
N-[4-(7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
CID 131667982
N-[4-[2-(dimethylamino)acetyl]phenyl]-2-methylbenzamide
CID 170896427
N-[4-[(2R,5S)-12-chloro-3-oxa-8-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide
CID 171725244
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
5-[3-[9-[(dimethylamino)methyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]-2-pyridinyl]-3-fluoro-2-methylbenzamide
CID 142640141

Frequently Asked Questions

What is the IUPAC name of N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide (CID 18933107) is N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccc(CN(C)C)n3Cc3sccc32)c(C)c1.
What is the InChIKey of N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
The InChIKey is ASTGGWMSSQYDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-19-7-5-6-8-24(19)28(34)30-21-9-12-25(20(2)15-21)29(35)33-17-23-11-10-22(16-31(3)4)32(23)18-27-26(33)13-14-36-27/h5-15H,16-18H2,1-4H3,(H,30,34).
What are the key properties of N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide?
N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide has a molecular weight of 498.65 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[13-[(dimethylamino)methyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5,10,12-tetraene-8-carbonyl]-3-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18933107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).